[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate

C25H25Br2NO6 — CID 98130506

IUPAC[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)c(C[C@@H](Br)CBr)cc12
InChIInChI=1S/C25H25Br2NO6/c1-14-9-21(29)33-23-15(2)22(18(11-20(14)23)10-19(27)12-26)34-24(30)16(3)28-25(31)32-13-17-7-5-4-6-8-17/h4-9,11,16,19H,10,12-13H2,1-3H3,(H,28,31)/t16-,19-/m1/s1
InChIKeyJNBJRIMLKDJQLH-VQIMIIECSA-N
MW595.28 g/mol
LogP5.33
Rot. Bonds8

About [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate

[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 98130506) has the molecular formula C25H25Br2NO6 and a molecular weight of 595.28 g/mol. Its IUPAC name is [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
PubChem CID98130506
Molecular FormulaC25H25Br2NO6
Molecular Weight595.28 g/mol
Exact Mass593.00
IUPAC Name[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate
SMILESCc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)c(C[C@@H](Br)CBr)cc12
InChIInChI=1S/C25H25Br2NO6/c1-14-9-21(29)33-23-15(2)22(18(11-20(14)23)10-19(27)12-26)34-24(30)16(3)28-25(31)32-13-17-7-5-4-6-8-17/h4-9,11,16,19H,10,12-13H2,1-3H3,(H,28,31)/t16-,19-/m1/s1
InChIKeyJNBJRIMLKDJQLH-VQIMIIECSA-N
XLogP5.33
TPSA94.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.28
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[6-(2,3-dibromopropyl)-4,8-dimethyl-2-oxochromen-7-yl] 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 3528208
[6-[(2S)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] 6-(phenylmethoxycarbonylamino)hexanoate
CID 99658740
(4-butyl-8-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3652151
(6-chloro-4-ethyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3836734
(3-benzyl-4-methyl-2-oxochromen-7-yl) 2-(phenylmethoxycarbonylamino)propanoate
CID 3750622
benzyl 2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetate
CID 974991
ethyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 10538700
2-(phenylmethoxycarbonylamino)propanoate
CID 4115530
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
benzyl N-(3-oxobutan-2-yl)carbamate
CID 18726564
benzyl N-[(2S)-3-oxobutan-2-yl]carbamate
CID 59895800
prop-2-enyl (2S)-2-(phenylmethoxycarbonylamino)propanoate
CID 11139956

Frequently Asked Questions

What is the IUPAC name of [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate (CID 98130506) is [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate is Cc1cc(=O)oc2c(C)c(OC(=O)[C@@H](C)NC(=O)OCc3ccccc3)c(C[C@@H](Br)CBr)cc12.
What is the InChIKey of [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is JNBJRIMLKDJQLH-VQIMIIECSA-N. The full InChI is InChI=1S/C25H25Br2NO6/c1-14-9-21(29)33-23-15(2)22(18(11-20(14)23)10-19(27)12-26)34-24(30)16(3)28-25(31)32-13-17-7-5-4-6-8-17/h4-9,11,16,19H,10,12-13H2,1-3H3,(H,28,31)/t16-,19-/m1/s1.
What are the key properties of [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate?
[6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 595.28 g/mol, XLogP of 5.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(2R)-2,3-dibromopropyl]-4,8-dimethyl-2-oxochromen-7-yl] (2R)-2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 98130506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).